Crystallography Open Database

Information card for entry 2022065

2022064 << 2022065 >> 2022066

Preview

Coordinates	2022065.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H16 Cl2 N2 O3
Calculated formula	C6 H16 Cl2 N2 O3
SMILES	[Cl-].[Cl-].OC(=O)[C@@H]([NH3+])CC[C@@H](O)C[NH3+]
Title of publication	TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Authors of publication	Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
Journal of publication	Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
Year of publication	2020
Journal volume	76
Journal issue	3
a	8.6224 ± 0.0002 Å
b	7.0489 ± 0.0002 Å
c	9.8061 ± 0.0002 Å
α	90°
β	106.486 ± 0.002°
γ	90°
Cell volume	571.5 ± 0.02 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0479
Weighted residual factors for all reflections included in the refinement	0.0556
Goodness-of-fit parameter for all reflections included in the refinement	1.0417
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250644 (current)	2020-04-10	cif/ Adding structures of 2022065 via cif-deposit CGI script.	2022065.cif